cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate

C11H9Cl2NO6S — CID 65396942

IUPACcyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
SMILESO=C(OCC1CC1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H9Cl2NO6S/c12-10-8(14(16)17)3-7(4-9(10)21(13,18)19)11(15)20-5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyVNVTTZPNRUWHFY-UHFFFAOYSA-N
MW354.17 g/mol
LogP2.74
Rot. Bonds5

About cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate

cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate (PubChem CID 65396942) has the molecular formula C11H9Cl2NO6S and a molecular weight of 354.17 g/mol. Its IUPAC name is cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
PubChem CID65396942
Molecular FormulaC11H9Cl2NO6S
Molecular Weight354.17 g/mol
Exact Mass352.95
IUPAC Namecyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
SMILESO=C(OCC1CC1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H9Cl2NO6S/c12-10-8(14(16)17)3-7(4-9(10)21(13,18)19)11(15)20-5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyVNVTTZPNRUWHFY-UHFFFAOYSA-N
XLogP2.74
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100
cyclopropylmethyl 3-chloro-4-nitrobenzoate
CID 82786874
2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
CID 65398164
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 66324019
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81292391
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65397135
4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate?
The IUPAC name of cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate (CID 65396942) is cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate.
What is the SMILES notation for cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate?
The canonical SMILES for cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate is O=C(OCC1CC1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate?
The InChIKey is VNVTTZPNRUWHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO6S/c12-10-8(14(16)17)3-7(4-9(10)21(13,18)19)11(15)20-5-6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate?
cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate has a molecular weight of 354.17 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate is sourced from PubChem (CID 65396942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).